Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45805
Common Name:	5-Phenyl-1,3-pentadiyne
Systematic Name:	penta-2,4-diyn-1-ylbenzene
RefMet Name:	5-Phenyl-1,3-pentadiyne
Synonyms:	[PubChem Synonyms]
Exact Mass:	140.0626 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H8
InChIKey:	ZZGANZXITREHOP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzene and substituted derivatives [C0002279]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	C#CC#CCc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	587245
CHEBI ID:	81290
HMDB ID:	HMDB0032948
KEGG ID:	C17717
Chemspider ID:	510444
Plant Metabolite Hub(Pmhub):	MS000026028

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y